REMARK Name = BDB006412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.423 0.117 0.962 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.819 0.648 2.111 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.582 1.319 2.007 0.00 0.00 +0.003 A ATOM 4 C LIG 1 0.265 1.966 2.960 0.00 0.00 -0.025 A ATOM 5 C LIG 1 1.352 2.450 2.263 0.00 0.00 +0.090 A ATOM 6 N LIG 1 1.210 2.112 0.940 0.00 0.00 -0.342 N ATOM 7 C LIG 1 0.020 2.092 4.420 0.00 0.00 +0.046 C ATOM 8 C LIG 1 0.024 1.428 0.751 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -0.562 0.885 -0.405 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.790 0.226 -0.279 0.00 0.00 +0.015 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -4.567 -0.552 0.022 0.00 0.00 -0.305 N ATOM 12 H LIG 1 -4.370 0.106 -0.720 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -3.731 -0.579 1.117 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -4.029 -1.105 2.184 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 -5.917 -1.102 0.078 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 C LIG 1 -6.745 -0.479 -1.036 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -7.759 0.439 -0.722 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -8.518 1.036 -1.730 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.269 0.728 -3.066 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.260 -0.173 -3.396 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.499 -0.771 -2.389 0.00 0.00 +0.005 A ENDBRANCH 15 16 BRANCH 15 23 ATOM 22 C LIG 1 -7.268 -3.267 0.241 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -5.893 -2.644 0.032 0.00 0.00 +0.024 C ENDBRANCH 15 23 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 6 24 ATOM 24 C LIG 1 2.165 2.482 -0.099 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 3.404 1.621 -0.062 0.00 0.00 -0.028 A ATOM 26 C LIG 1 3.344 0.259 -0.386 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.497 -0.532 -0.353 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.738 0.017 -0.002 0.00 0.00 -0.017 A ATOM 29 C LIG 1 5.793 1.381 0.322 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.642 2.174 0.291 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 6.947 -0.821 0.048 0.00 0.00 -0.004 A ATOM 32 C LIG 1 8.042 -0.654 -0.824 0.00 0.00 +0.067 A ATOM 33 C LIG 1 9.206 -1.426 -0.678 0.00 0.00 +0.015 A ATOM 34 C LIG 1 9.280 -2.399 0.317 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.199 -2.597 1.172 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.048 -1.814 1.040 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 8.046 0.335 -1.919 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.931 1.137 -2.149 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 6.981 0.192 -2.725 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.103 0.878 -3.413 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 9